data_A1D7R
# 
_chem_comp.id                                    A1D7R 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H20 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         6-dimethylallyl-L-tryptophan 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_chem_comp.pdbx_modified_date                    2025-02-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        272.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7R 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8Z17 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1D7R CZ3 C1  C 0 1 Y N N N N N -22.645 34.369 -22.673 -1.224 -1.492 -0.120 CZ3 A1D7R 1  
A1D7R CH2 C2  C 0 1 Y N N N N N -22.625 35.754 -22.491 -2.170 -0.560 -0.524 CH2 A1D7R 2  
A1D7R CZ2 C3  C 0 1 Y N N N N N -21.699 36.306 -21.610 -1.850 0.777  -0.604 CZ2 A1D7R 3  
A1D7R CE2 C4  C 0 1 Y N N N N N -20.788 35.481 -20.912 -0.566 1.201  -0.277 CE2 A1D7R 4  
A1D7R CD2 C5  C 0 1 Y N N N N N -20.807 34.101 -21.097 0.389  0.253  0.132  CD2 A1D7R 5  
A1D7R CE3 C6  C 0 1 Y N N N N N -21.751 33.548 -21.992 0.043  -1.097 0.206  CE3 A1D7R 6  
A1D7R CD1 C7  C 0 1 Y N N N N N -19.207 34.653 -19.611 1.349  2.297  0.149  CD1 A1D7R 7  
A1D7R CG  C8  C 0 1 Y N N N N N -19.778 33.548 -20.261 1.618  1.006  0.399  CG  A1D7R 8  
A1D7R CB  C9  C 0 1 N N N N N N -19.428 32.044 -20.114 2.933  0.438  0.865  CB  A1D7R 9  
A1D7R CA  C10 C 0 1 N N S N Y N -18.020 31.564 -19.692 3.736  -0.049 -0.343 CA  A1D7R 10 
A1D7R C   C11 C 0 1 N N N N Y Y -17.250 30.930 -20.891 5.099  -0.504 0.109  C   A1D7R 11 
A1D7R C12 C12 C 0 1 N N N N N N -23.626 36.637 -23.263 -3.562 -1.016 -0.879 C12 A1D7R 12 
A1D7R C13 C13 C 0 1 N N N N N N -23.596 38.142 -22.958 -4.429 -0.992 0.354  C13 A1D7R 13 
A1D7R C14 C14 C 0 1 N N N N N N -24.873 38.853 -23.413 -5.519 -0.267 0.373  C14 A1D7R 14 
A1D7R C15 C15 C 0 1 N N N N N N -25.087 38.693 -24.926 -6.454 -0.343 1.553  C15 A1D7R 15 
A1D7R C16 C16 C 0 1 N N N N N N -24.908 40.313 -22.930 -5.840 0.644  -0.784 C16 A1D7R 16 
A1D7R NE1 N1  N 0 1 Y N N N N N -19.818 35.768 -20.014 0.049  2.433  -0.255 NE1 A1D7R 17 
A1D7R N   N2  N 0 1 N N N Y Y N -17.259 32.601 -19.006 3.032  -1.171 -0.979 N   A1D7R 18 
A1D7R O   O1  O 0 1 N N N N Y Y -17.269 31.426 -22.059 5.324  -1.681 0.262  O   A1D7R 19 
A1D7R OXT O2  O 0 1 N Y N N Y Y -16.590 29.862 -20.726 6.064  0.399  0.344  OXT A1D7R 20 
A1D7R HZ3 H1  H 0 1 N N N N N N -23.363 33.930 -23.350 -1.492 -2.536 -0.058 HZ3 A1D7R 21 
A1D7R HZ2 H2  H 0 1 N N N N N N -21.677 37.375 -21.458 -2.593 1.495  -0.919 HZ2 A1D7R 22 
A1D7R HE3 H3  H 0 1 N N N N N N -21.779 32.480 -22.149 0.774  -1.828 0.519  HE3 A1D7R 23 
A1D7R HD1 H4  H 0 1 N N N N N N -18.399 34.608 -18.896 2.054  3.108  0.253  HD1 A1D7R 24 
A1D7R HB2 H5  H 0 1 N N N N N N -20.127 31.637 -19.369 3.497  1.210  1.388  HB2 A1D7R 25 
A1D7R HB3 H6  H 0 1 N N N N N N -19.628 31.585 -21.093 2.749  -0.398 1.540  HB3 A1D7R 26 
A1D7R HA  H7  H 0 1 N N N N Y N -18.179 30.749 -18.970 3.843  0.765  -1.060 HA  A1D7R 27 
A1D7R H8  H8  H 0 1 N N N N N N -24.638 36.271 -23.035 -3.982 -0.349 -1.632 H8  A1D7R 28 
A1D7R H9  H9  H 0 1 N N N N N N -23.423 36.510 -24.337 -3.522 -2.031 -1.275 H9  A1D7R 29 
A1D7R H10 H10 H 0 1 N N N N N N -22.768 38.642 -22.477 -4.150 -1.572 1.221  H10 A1D7R 30 
A1D7R H13 H13 H 0 1 N N N N N N -26.010 39.213 -25.223 -5.923 -0.045 2.457  H13 A1D7R 31 
A1D7R H14 H14 H 0 1 N N N N N N -24.232 39.127 -25.465 -7.299 0.325  1.391  H14 A1D7R 32 
A1D7R H15 H15 H 0 1 N N N N N N -25.172 37.625 -25.173 -6.815 -1.365 1.665  H15 A1D7R 33 
A1D7R H16 H16 H 0 1 N N N N N N -24.748 40.344 -21.842 -6.351 0.077  -1.562 H16 A1D7R 34 
A1D7R H17 H17 H 0 1 N N N N N N -24.115 40.885 -23.434 -6.484 1.454  -0.442 H17 A1D7R 35 
A1D7R H18 H18 H 0 1 N N N N N N -25.887 40.755 -23.169 -4.916 1.060  -1.186 H18 A1D7R 36 
A1D7R HE1 H19 H 0 1 N N N N N N -19.591 36.689 -19.696 -0.376 3.272  -0.493 HE1 A1D7R 37 
A1D7R H   H20 H 0 1 N N N Y Y N -17.801 32.968 -18.250 3.508  -1.469 -1.816 H   A1D7R 38 
A1D7R H2  H21 H 0 1 N Y N Y Y N -16.411 32.210 -18.648 2.919  -1.939 -0.334 H2  A1D7R 39 
A1D7R HXT H23 H 0 1 N Y N N Y Y -16.200 29.600 -21.551 6.923  0.060  0.633  HXT A1D7R 40 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1D7R C15 C14 SING N N 1  
A1D7R C14 C13 DOUB N N 2  
A1D7R C14 C16 SING N N 3  
A1D7R C12 C13 SING N N 4  
A1D7R C12 CH2 SING N N 5  
A1D7R CZ3 CH2 SING Y N 6  
A1D7R CZ3 CE3 DOUB Y N 7  
A1D7R CH2 CZ2 DOUB Y N 8  
A1D7R O   C   DOUB N N 9  
A1D7R CE3 CD2 SING Y N 10 
A1D7R CZ2 CE2 SING Y N 11 
A1D7R CD2 CE2 DOUB Y N 12 
A1D7R CD2 CG  SING Y N 13 
A1D7R CE2 NE1 SING Y N 14 
A1D7R C   OXT SING N N 15 
A1D7R C   CA  SING N N 16 
A1D7R CG  CB  SING N N 17 
A1D7R CG  CD1 DOUB Y N 18 
A1D7R CB  CA  SING N N 19 
A1D7R NE1 CD1 SING Y N 20 
A1D7R CA  N   SING N N 21 
A1D7R CZ3 HZ3 SING N N 22 
A1D7R CZ2 HZ2 SING N N 23 
A1D7R CE3 HE3 SING N N 24 
A1D7R CD1 HD1 SING N N 25 
A1D7R CB  HB2 SING N N 26 
A1D7R CB  HB3 SING N N 27 
A1D7R CA  HA  SING N N 28 
A1D7R C12 H8  SING N N 29 
A1D7R C12 H9  SING N N 30 
A1D7R C13 H10 SING N N 31 
A1D7R C15 H13 SING N N 32 
A1D7R C15 H14 SING N N 33 
A1D7R C15 H15 SING N N 34 
A1D7R C16 H16 SING N N 35 
A1D7R C16 H17 SING N N 36 
A1D7R C16 H18 SING N N 37 
A1D7R NE1 HE1 SING N N 38 
A1D7R N   H   SING N N 39 
A1D7R N   H2  SING N N 40 
A1D7R OXT HXT SING N N 41 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1D7R InChI            InChI                1.06  "InChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-13-12(8-14(17)16(19)20)9-18-15(13)7-11/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)/t14-/m0/s1" 
A1D7R InChIKey         InChI                1.06  XPUOGJPNKWDYTE-AWEZNQCLSA-N                                                                                                         
A1D7R SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1"                                                                                         
A1D7R SMILES           CACTVS               3.385 "CC(C)=CCc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1"                                                                                          
A1D7R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N)C"                                                                                        
A1D7R SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCc1ccc2c(c1)[nH]cc2CC(C(=O)O)N)C"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1D7R 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7R "Create component" 2024-04-12 PDBC 
A1D7R "Modify PCM"       2024-11-18 PDBC 
A1D7R "Initial release"  2025-02-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D7R 
_pdbx_chem_comp_synonyms.name         6-dimethylallyl-L-tryptophan 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D7R 
_pdbx_chem_comp_pcm.modified_residue_id                TRP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
